N4-[2-(4-fluorophenyl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 699649
• Molecular Formular: C17H22FN5
• Molecular Mass: 315.3884832
• Monoisotopic Mass: 315.18592395
• SMILES: n1c(nc2c(c1NCCc1ccc(F)cc1)CCNC2)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C17H22FN5/c1-23(2)17-21-15-11-19-9-8-14(15)16(22-17)20-10-7-12-3-5-13(18)6-4-12/h3-6,19H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: GUFYNDKNZRBXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(4-fluorophenyl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(4-fluorophenyl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(4-fluorophenyl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40678504
• LogD (pH = 7.4): 2.131783
• Log P: 2.7393465
• Molar Refractivity: 93.2236 cm^3
• Polarizability: 33.594944 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -3.29
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5